(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one

C9H18N2O2 — CID 131123001

IUPAC(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one
SMILESCC(C)[C@H]1COCC[C@H](N)C(=O)N1
InChIInChI=1S/C9H18N2O2/c1-6(2)8-5-13-4-3-7(10)9(12)11-8/h6-8H,3-5,10H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyIPJIXZFHKHZGAU-JGVFFNPUSA-N
MW186.25 g/mol
LogP-0.13
Rot. Bonds1

About (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one

(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one (PubChem CID 131123001) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one.

Molecular Properties

Compound Name(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one
PubChem CID131123001
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one
SMILESCC(C)[C@H]1COCC[C@H](N)C(=O)N1
InChIInChI=1S/C9H18N2O2/c1-6(2)8-5-13-4-3-7(10)9(12)11-8/h6-8H,3-5,10H2,1-2H3,(H,11,12)/t7-,8+/m0/s1
InChIKeyIPJIXZFHKHZGAU-JGVFFNPUSA-N
XLogP-0.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-11-amino-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-triene-3,10-dione
CID 143903440
ethane;4-propan-2-yl-1,3-oxazolidin-2-one
CID 143133628
9-propan-2-yl-2,7-dioxa-10-azabicyclo[12.2.2]octadecan-11-one
CID 141420885
[(8S,11R)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]carbamic acid
CID 67320337
(2R)-6-amino-2-[3-[(8S,11S)-3,10-dioxo-8-propan-2-yl-6-oxa-2,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-oxopropyl]hexanoic acid
CID 58360485
3-propan-2-yl-1,4-oxazepane
CID 82354623
6-methyl-1-(oxolan-3-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64873851
[(3S)-oxolan-3-yl] (2S)-2-bromopropanoate
CID 11470107
3-[(dimethylamino)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 176992533
2-methyl-1-morpholin-3-ylpropan-1-amine
CID 116941094
3-methyl-1-(oxolan-3-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64874478
6-cyclopropyl-1-(oxolan-3-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64873601

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one?
The IUPAC name of (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one (CID 131123001) is (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one.
What is the SMILES notation for (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one?
The canonical SMILES for (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one is CC(C)[C@H]1COCC[C@H](N)C(=O)N1.
What is the InChIKey of (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one?
The InChIKey is IPJIXZFHKHZGAU-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6(2)8-5-13-4-3-7(10)9(12)11-8/h6-8H,3-5,10H2,1-2H3,(H,11,12)/t7-,8+/m0/s1.
What are the key properties of (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one?
(3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one has a molecular weight of 186.25 g/mol, XLogP of -0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-amino-3-propan-2-yl-1,4-oxazocan-5-one is sourced from PubChem (CID 131123001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).